(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-3-[4-(6-fluoro-1,2-benzoxazol-3-yl)phenoxy]propan-2-ol

C24H27FN2O3 — CID 58928275

IUPAC(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-3-[4-(6-fluoro-1,2-benzoxazol-3-yl)phenoxy]propan-2-ol
SMILESO[C@H](CNCCC1=CCCCC1)COc1ccc(-c2noc3cc(F)ccc23)cc1
InChIInChI=1S/C24H27FN2O3/c25-19-8-11-22-23(14-19)30-27-24(22)18-6-9-21(10-7-18)29-16-20(28)15-26-13-12-17-4-2-1-3-5-17/h4,6-11,14,20,26,28H,1-3,5,12-13,15-16H2/t20-/m1/s1
InChIKeyAAZRVGLARQZLNR-HXUWFJFHSA-N
MW410.49 g/mol
LogP4.85
Rot. Bonds9

About (2R)-1-[2-(cyclohexen-1-yl)ethylamino]-3-[4-(6-fluoro-1,2-benzoxazol-3-yl)phenoxy]propan-2-ol

(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-3-[4-(6-fluoro-1,2-benzoxazol-3-yl)phenoxy]propan-2-ol (PubChem CID 58928275) has the molecular formula C24H27FN2O3 and a molecular weight of 410.49 g/mol. Its IUPAC name is (2R)-1-[2-(cyclohexen-1-yl)ethylamino]-3-[4-(6-fluoro-1,2-benzoxazol-3-yl)phenoxy]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-3-[4-(6-fluoro-1,2-benzoxazol-3-yl)phenoxy]propan-2-ol
PubChem CID58928275
Molecular FormulaC24H27FN2O3
Molecular Weight410.49 g/mol
Exact Mass410.20
IUPAC Name(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-3-[4-(6-fluoro-1,2-benzoxazol-3-yl)phenoxy]propan-2-ol
SMILESO[C@H](CNCCC1=CCCCC1)COc1ccc(-c2noc3cc(F)ccc23)cc1
InChIInChI=1S/C24H27FN2O3/c25-19-8-11-22-23(14-19)30-27-24(22)18-6-9-21(10-7-18)29-16-20(28)15-26-13-12-17-4-2-1-3-5-17/h4,6-11,14,20,26,28H,1-3,5,12-13,15-16H2/t20-/m1/s1
InChIKeyAAZRVGLARQZLNR-HXUWFJFHSA-N
XLogP4.85
TPSA67.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.49
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2R)-1-[2-(cyclohexen-1-yl)ethylamino]-3-[4-(6-fluoro-1,2-benzoxazol-3-yl)phenoxy]propan-2-ol with MolForge

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Launch Full Analysis

Related Compounds

1-[3-(6-fluoro-1,2-benzoxazol-3-yl)phenoxy]butan-2-ol
CID 142050358
1-[4-(aminomethyl)-4-phenylpiperidin-1-yl]-3-[4-(6-fluoro-1,2-benzoxazol-3-yl)phenoxy]propan-2-ol
CID 142050413
(2R)-1-[(4-chlorophenyl)methylamino]-3-[4-(6-fluoro-2,1-benzoxazol-3-yl)phenoxy]propan-2-ol
CID 70110835
1-[2-(cyclohexen-1-yl)ethylamino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 60634630
(2S)-1-[bis(4-methoxyphenyl)methoxy]-3-[2-(cyclohexen-1-yl)ethylamino]propan-2-ol
CID 2093316
1-[2-(cyclopenten-1-yl)ethylamino]-3-(cyclopropylmethoxy)propan-2-ol
CID 106174220
(2R)-1-[cyclohexyl(methyl)amino]-3-[4-(6-fluoro-2,1-benzoxazol-3-yl)phenoxy]propan-2-ol
CID 70110272
1-(4-fluorophenoxy)-3-[2-(2-hydroxyethoxy)ethylamino]propan-2-ol
CID 60632924
1-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-3-(4-fluorophenoxy)propan-2-ol
CID 78971544
N-[2-(cyclohexen-1-yl)ethyl]-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]benzamide
CID 50828875
1-(4-fluorophenoxy)-3-(5,5,5-trifluoropentylamino)propan-2-ol
CID 115519141
6-[[3-(4-fluorophenoxy)-2-hydroxypropyl]amino]hexan-1-ol
CID 107851729

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2-(cyclohexen-1-yl)ethylamino]-3-[4-(6-fluoro-1,2-benzoxazol-3-yl)phenoxy]propan-2-ol?
The IUPAC name of (2R)-1-[2-(cyclohexen-1-yl)ethylamino]-3-[4-(6-fluoro-1,2-benzoxazol-3-yl)phenoxy]propan-2-ol (CID 58928275) is (2R)-1-[2-(cyclohexen-1-yl)ethylamino]-3-[4-(6-fluoro-1,2-benzoxazol-3-yl)phenoxy]propan-2-ol.
What is the SMILES notation for (2R)-1-[2-(cyclohexen-1-yl)ethylamino]-3-[4-(6-fluoro-1,2-benzoxazol-3-yl)phenoxy]propan-2-ol?
The canonical SMILES for (2R)-1-[2-(cyclohexen-1-yl)ethylamino]-3-[4-(6-fluoro-1,2-benzoxazol-3-yl)phenoxy]propan-2-ol is O[C@H](CNCCC1=CCCCC1)COc1ccc(-c2noc3cc(F)ccc23)cc1.
What is the InChIKey of (2R)-1-[2-(cyclohexen-1-yl)ethylamino]-3-[4-(6-fluoro-1,2-benzoxazol-3-yl)phenoxy]propan-2-ol?
The InChIKey is AAZRVGLARQZLNR-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H27FN2O3/c25-19-8-11-22-23(14-19)30-27-24(22)18-6-9-21(10-7-18)29-16-20(28)15-26-13-12-17-4-2-1-3-5-17/h4,6-11,14,20,26,28H,1-3,5,12-13,15-16H2/t20-/m1/s1.
What are the key properties of (2R)-1-[2-(cyclohexen-1-yl)ethylamino]-3-[4-(6-fluoro-1,2-benzoxazol-3-yl)phenoxy]propan-2-ol?
(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-3-[4-(6-fluoro-1,2-benzoxazol-3-yl)phenoxy]propan-2-ol has a molecular weight of 410.49 g/mol, XLogP of 4.85, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[2-(cyclohexen-1-yl)ethylamino]-3-[4-(6-fluoro-1,2-benzoxazol-3-yl)phenoxy]propan-2-ol is sourced from PubChem (CID 58928275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).